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Now showing items 1-10 of 14

#### On a New Mathematical Model of the Molecular Bond

(University of Texas at Arlington, 2001-05)

Using a new model of the molecular bond, we produce a set of initial conditions for the ground state H2 molecule which yield, over one complete period, bond length and vibrational frequency which are identical to the ...

#### Accurate Quasi-Quantum Mechanical Numerical Methodology

(University of Texas at Arlington, 1990-10)

A quasi-quantum mechanical method in which energy is determined
by quantum mechanics and motion by Newtonian mechanics is
studied by combining it with numerical methodology which
conserves energy exactly at each time ...

#### On the Error in Quasi-Quantum Mechanical Calculations

(University of Texas at Arlington, 1990-06)

A numerical simulation of the vibration of a ground state H2
molecule is made from a quasi-quantum mechanical point of view,
that is, energy has been determined by quantum mechanics and
trajectories determined by ...

#### A Semiclassical, Dynamical Model of Methane

(University of Texas at Arlington, 1993)

In this paper we present a semiclassical, dynamical model of the ground state methane molecule. The resulting 13-body problem is solved numerically using energy conserving methodology. The bond length and bond angle results ...

#### Computer Modelling of a Dynamical Water Molecule

(University of Texas at Arlington, 1995)

A model of a ground state water molecule is formulated dynamically and studied by computer simulations. The enigmatic 104.5° bond angle is approximated by introducing the effects of neighboring molecules in a crystaline ...

#### Computer Studies of a Semiclassical Model of the Water Molecule

(University of Texas at Arlington, 1993)

A semiclassical model of the water molecule is formulated in
ground state as an eleven-body problem. The stiff system of
dynamical, nonlinear, ordinary differential equations is solved
numerically on a CRAY YMP ...

#### Computer Experiments for Molecular Motions and Chemical Bonding

(University of Texas at Arlington, 1995-12)

It is shown how to simulate first the ground state molecule H. The correct bond length, period, and electron cloud result. The method is then extended to ground state H2 and it is shown that only a new model of the chemical ...

#### Dynamical Generation of Electron Motions in Ground State H2+, in Ground State H2, and in the First Excited State of H2

(University of Texas at Arlington, 1996)

Using the recent formulation of Gell-Mann and Hartle for approximating quantum dynamical phenomena by means of classical equations, we simulate electron motions in ground state H2+, in ground state H2, and in the first ...

#### Electron Attraction as a Mechanism for the Chemical Bond of Ground State H2

(University of Texas at Arlington, 1993)

Previously, electron attraction, incorporated into classical models of the chemical bond, yielded correct bond lengths and vibrational frequencies for all the diatomic molecules through 02. In each case, maximally symmetric ...

#### Dynamical Simulation of the Simplest Hydrides

(University of Texas at Arlington, 1996)

In agreement with recent results of Gell-Mann and Hartle, we approximate electron motions in ground state Li7H1 and Li7H2 using an energy conserving numerical method for the solution of Newton's equations and a novel ...